1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 501449
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C1(CCN(Cc2cc(c(cc2)O)OCC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-3-26-21-15-18(9-10-20(21)25)16-23-13-11-22(12-14-23,17(2)24)19-7-5-4-6-8-19/h4-10,15,25H,3,11-14,16H2,1-2H3
• InChIKey: MSIRCJXRKZTUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-[1-(3-ethoxy-4-hydroxybenzyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 9.929069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4857131
• LogD (pH = 7.4): 3.2402582
• Log P: 3.8095145
• 摩尔折射率: 104.3224 cm^3
• 极化性: 40.492245 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.08
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6